(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C14H24ClNO2 — CID 10446002

IUPAC(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@H]1CO[C@]2(C)CC(C)(CCCCl)C(=O)N12
InChIInChI=1S/C14H24ClNO2/c1-10(2)11-8-18-14(4)9-13(3,6-5-7-15)12(17)16(11)14/h10-11H,5-9H2,1-4H3/t11-,13?,14-/m1/s1
InChIKeyHFWAPODANOPKOK-AODWJNRKSA-N
MW273.80 g/mol
LogP3.02
Rot. Bonds4

About (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10446002) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10446002
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@H]1CO[C@]2(C)CC(C)(CCCCl)C(=O)N12
InChIInChI=1S/C14H24ClNO2/c1-10(2)11-8-18-14(4)9-13(3,6-5-7-15)12(17)16(11)14/h10-11H,5-9H2,1-4H3/t11-,13?,14-/m1/s1
InChIKeyHFWAPODANOPKOK-AODWJNRKSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,7aS)-7a-methyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 928831
(3S,6S,7aR)-7a-methyl-3-propan-2-yl-6-prop-2-enyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 6711340
(3S,6R,7aS)-6-benzyl-7a-phenyl-3-propan-2-yl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 135077672
7a-methyl-3-propan-2-yl-3,5,6,7-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole
CID 71436217
(7R)-8-benzyl-7-propan-2-yl-2,5-dioxa-8-azaspiro[3.4]octane
CID 99770557
(4S)-3-amino-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10909689
3-amino-4-propan-2-yl-1,3-oxazolidin-2-one
CID 85312124
(3R)-3-methyl-3-[10-[(3R)-3-methyl-2-oxooxolan-3-yl]decyl]oxolan-2-one
CID 129405766
(1S,4R,8R)-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154823744
5,5-dimethyl-3-(oxiran-2-ylmethyl)-6-propan-2-yl-1,3-diazinane-2,4-dione
CID 154133288
1-(3-chloropropyl)-6-oxabicyclo[3.2.1]oct-3-en-7-one
CID 130003533
(1S,4R,8R)-9-(naphthalene-1-carbonyl)-4-propan-2-yl-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493026

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 10446002) is (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)[C@H]1CO[C@]2(C)CC(C)(CCCCl)C(=O)N12.
What is the InChIKey of (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is HFWAPODANOPKOK-AODWJNRKSA-N. The full InChI is InChI=1S/C14H24ClNO2/c1-10(2)11-8-18-14(4)9-13(3,6-5-7-15)12(17)16(11)14/h10-11H,5-9H2,1-4H3/t11-,13?,14-/m1/s1.
What are the key properties of (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 273.80 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-6-(3-chloropropyl)-6,7a-dimethyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10446002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).